Gromacs  2024.1
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FreeEnergyDispatch Class Reference

#include <gromacs/nbnxm/freeenergydispatch.h>

Description

Temporary data and methods for handling dispatching of the nbnxm free-energy kernels.

Public Member Functions

 FreeEnergyDispatch (int numEnergyGroups)
 Constructor.
 
void setupFepThreadedForceBuffer (int numAtomsForce, const PairlistSets &pairlistSets)
 Sets up the threaded force buffer and the reduction, should be called after constructing the pair lists.
 
void dispatchFreeEnergyKernels (const PairlistSets &pairlistSets, const gmx::ArrayRefWithPadding< const gmx::RVec > &coords, gmx::ForceWithShiftForces *forceWithShiftForces, bool useSimd, int ntype, const interaction_const_t &ic, gmx::ArrayRef< const gmx::RVec > shiftvec, gmx::ArrayRef< const real > nbfp, gmx::ArrayRef< const real > nbfp_grid, gmx::ArrayRef< const real > chargeA, gmx::ArrayRef< const real > chargeB, gmx::ArrayRef< const int > typeA, gmx::ArrayRef< const int > typeB, gmx::ArrayRef< const real > lambda, gmx_enerdata_t *enerd, const gmx::StepWorkload &stepWork, t_nrnb *nrnb, gmx_wallcycle *wcycle)
 Dispatches the non-bonded free-energy kernels, thread parallel and reduces the output.
 

The documentation for this class was generated from the following files: